65374
  -OEChem-06302404483D

 37 38  0     1  0  0  0  0  0999 V2000
    2.1080    3.3683    0.1710 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.5672    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    1.8264    0.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -2.9809    0.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1943    0.8150   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    3.5256   -0.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658    3.3608   -0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758    4.3793    1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695   -0.9606    0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -2.9027    0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -1.0800    0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -3.1163   -0.0933 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7085   -3.3217   -0.2137 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.8617   -1.7049   -0.6303 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8606   -0.5415    0.3533 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3936   -1.8960   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -1.5255    0.3863 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9983    0.8096   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    0.4077   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -1.7640    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    1.0591   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    0.2782   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    2.5315   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380   -1.5026   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6342    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -1.2061   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -2.9074   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -2.4028    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    0.9803   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.8514   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.9772   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -1.6397    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986    2.7314   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    3.0081   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    3.0114    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    4.4096   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197    4.2124   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
65374

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
32
77
85
58
3
84
81
74
49
26
34
72
45
43
66
13
86
31
78
52
19
63
55
11
60
6
68
73
8
54
80
70
21
47
4
37
69
7
16
51
48
42
30
59
64
35
46
5
67
88
14
56
75
62
83
10
87
76
18
17
24
38
9
27
44
89
15
71
57
79
53
82
65
28
25
39
36
40
23
22
50
2
41
12
29
33
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.51
10 -0.56
11 -0.49
12 0.69
13 -0.37
14 0.25
15 0.28
17 0.58
18 0.28
19 -0.04
2 -0.56
20 0.69
21 -0.12
22 0.62
23 0.14
3 -0.55
31 0.15
32 0.37
36 0.5
37 0.5
4 -0.57
5 -0.57
6 -0.77
7 -0.77
8 -0.7
9 -0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 donor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
5 2 14 15 16 17 rings
6 9 11 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0000FF5E00000001

> <PUBCHEM_MMFF94_ENERGY>
10.8835

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18121497114360036269
1100329 8 17979359659665856257
11833330 49 17976821987339976666
12173636 292 17619344750758817132
12403259 226 18262797355152569879
12788726 201 17830176805771282226
13134695 92 18339638936972979774
13140716 1 18266171919288944145
138480 1 18411137996241707252
14223421 5 18336267958949947343
14790565 3 17330845617161368664
17980427 23 18053908931687731282
19591789 44 17618506927093289537
20600515 1 17986963937954598578
20671657 1 18410860953517947095
21524375 3 17768260355172860966
23366157 5 18187363268169505058
23402539 116 17981598269602943791
23419403 2 17340932657129807888
23559900 14 18412255121657081763
3084891 72 17761490288112943407
345986 75 16956172796274449826
4409770 3 17468751897196612868
68521 5 17907300958006050078
7364860 26 18411699893664052620
7808743 9 17041478886994387872
81228 2 17551812321463819074
9709674 26 18409728487033902843
9981440 41 17977660132479101376

> <PUBCHEM_SHAPE_MULTIPOLES>
411.19
7.8
5.47
0.85
4.03
3.86
-0.02
-1.84
0.59
-6.76
-0.2
-0.25
0.32
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.913

> <PUBCHEM_SHAPE_VOLUME>
238.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
